1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one

C13H12ClNO — CID 168501294

IUPAC1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)cc(Cl)c2)C1
InChIInChI=1S/C13H12ClNO/c1-3-10-6-13(16)15(8-10)12-5-9(2)4-11(14)7-12/h1,4-5,7,10H,6,8H2,2H3
InChIKeyAZCWYDAFWXLOFT-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.63
Rot. Bonds1

About 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one

1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501294) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501294
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)cc(Cl)c2)C1
InChIInChI=1S/C13H12ClNO/c1-3-10-6-13(16)15(8-10)12-5-9(2)4-11(14)7-12/h1,4-5,7,10H,6,8H2,2H3
InChIKeyAZCWYDAFWXLOFT-UHFFFAOYSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502718
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501294) is 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(C)cc(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is AZCWYDAFWXLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-3-10-6-13(16)15(8-10)12-5-9(2)4-11(14)7-12/h1,4-5,7,10H,6,8H2,2H3.
What are the key properties of 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 233.70 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).